(4-Formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl)methyl acetate
| Internal ID | fbb0fa34-ac40-49fe-8a74-edc89871a60c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | (4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl)methyl acetate |
| SMILES (Canonical) | CC1=C2C(=CC=C1)C(=C3C(=C2C=O)C(=CO3)COC(=O)C)OC |
| SMILES (Isomeric) | CC1=C2C(=CC=C1)C(=C3C(=C2C=O)C(=CO3)COC(=O)C)OC |
| InChI | InChI=1S/C18H16O5/c1-10-5-4-6-13-15(10)14(7-19)16-12(8-22-11(2)20)9-23-18(16)17(13)21-3/h4-7,9H,8H2,1-3H3 |
| InChI Key | OMGQCYHSAPWXMS-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C18H16O5 |
| Molecular Weight | 312.30 g/mol |
| Exact Mass | 312.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 65.70 Ų |
| XlogP | 2.70 |
| MEGxp0_001648 |
| ACon0_000985 |
| ACon1_000026 |
| AKOS040734628 |
| NCGC00168864-01 |
| NCGC00168864-02!(4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl)methyl acetate |
| 62706-47-2 |
![2D Structure of (4-Formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4-formyl-9-methoxy-5-methylbenzof1benzofuran-3-ylmethyl-acetate.jpg "2D Structure of (4-Formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl)methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.13% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.78% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.89% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.23% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.31% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.91% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.52% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.76% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.64% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.29% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.90% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.88% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.73% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.05% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Senecio coronatus |
| Trichilia martiana |
| PubChem | 23757119 |
| LOTUS | LTS0134318 |
| wikiData | Q105194331 |